Information card for entry 2221837

Structure parameters

• Chemical name: 2-(4-Methoxyphenylsulfinyl)cyclohexan-1-one
• Formula: C13 H16 O3 S
• Calculated formula: C13 H16 O3 S
• SMILES: S(=O)(C1C(=O)CCCC1)c1ccc(OC)cc1
• Title of publication: 2-(4-Methoxyphenylsulfinyl)cyclohexan-1-one
• Authors of publication: Zukerman-Schpector, Julio; Vinhato, Elisângela; Cerqueira Jr, Carlos R.; Rodrigues, Alessandro; Olivato, Paulo R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o1075
• a: 11.051 ± 0.0004 Å
• b: 10.0875 ± 0.0002 Å
• c: 11.3672 ± 0.0005 Å
• α: 90°
• β: 93.886 ± 0.002°
• γ: 90°
• Cell volume: 1264.27 ± 0.08 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes